logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00383012

 MMsINC code: MMs02668168
Type: Neutral
Formula: C15H14N4S2
SMILES:   s1c2CCCc2c2c1ncnc2Sc1nc(cc(n1)C)C
InChI:   InChI=1/C15H14N4S2/c1-8-6-9(2)19-15(18-8)21-14-12-10-4-3-5-11(10)20-13(12)16-7-17-14/h6-7H,3-5H2,1-2H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=74.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.437 g/mol  logS: -6.41416  SlogP: 3.73798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016514  Sterimol/B1: 2.66124  Sterimol/B2: 2.83056  Sterimol/B3: 3.02703
  Sterimol/B4: 7.26907  Sterimol/L: 14.8986 
 
 Surface and Volume Properties
  Accessible surface: 526.453  Positive charged surface: 333.313  Negative charged surface: 187.604  Volume: 283.75
  Hydrophobic surface: 411.966  Hydrophilic surface: 114.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.